(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide

C26H30ClN5O4S2 — CID 71238003

IUPAC(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN[C@@H](CC(C)C)C(N)=O)c1
InChIInChI=1S/C26H30ClN5O4S2/c1-16(2)12-19(25(28)33)29-14-17-6-4-7-18(13-17)15-32-20-8-5-9-21(36-3)24(20)26(30-32)31-38(34,35)23-11-10-22(27)37-23/h4-11,13,16,19,29H,12,14-15H2,1-3H3,(H2,28,33)(H,30,31)/t19-/m0/s1
InChIKeyBMTCWTMOYJVLSO-IBGZPJMESA-N
MW576.14 g/mol
LogP4.60
Rot. Bonds12

About (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide

(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide (PubChem CID 71238003) has the molecular formula C26H30ClN5O4S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide
PubChem CID71238003
Molecular FormulaC26H30ClN5O4S2
Molecular Weight576.14 g/mol
Exact Mass575.14
IUPAC Name(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN[C@@H](CC(C)C)C(N)=O)c1
InChIInChI=1S/C26H30ClN5O4S2/c1-16(2)12-19(25(28)33)29-14-17-6-4-7-18(13-17)15-32-20-8-5-9-21(36-3)24(20)26(30-32)31-38(34,35)23-11-10-22(27)37-23/h4-11,13,16,19,29H,12,14-15H2,1-3H3,(H2,28,33)(H,30,31)/t19-/m0/s1
InChIKeyBMTCWTMOYJVLSO-IBGZPJMESA-N
XLogP4.60
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.14
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid
CID 66616778
(2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 66617143
(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide
CID 59456032
2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456070
(2S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)propanamide
CID 59456106
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 66664381
(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid
CID 66664419
ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate
CID 56847221
3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59456094
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 59456108
N-[1-[[3-[3-(1-aminocyclopropyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide
CID 58054381
(2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]azetidine-2-carboxamide
CID 59456087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide (CID 71238003) is (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN[C@@H](CC(C)C)C(N)=O)c1.
What is the InChIKey of (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide?
The InChIKey is BMTCWTMOYJVLSO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30ClN5O4S2/c1-16(2)12-19(25(28)33)29-14-17-6-4-7-18(13-17)15-32-20-8-5-9-21(36-3)24(20)26(30-32)31-38(34,35)23-11-10-22(27)37-23/h4-11,13,16,19,29H,12,14-15H2,1-3H3,(H2,28,33)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide?
(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide has a molecular weight of 576.14 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide is sourced from PubChem (CID 71238003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).