N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide

C27H35N5O4S — CID 53318326

IUPACN-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide
SMILESCc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCCC(CO)C4)c3)c2c1
InChIInChI=1S/C27H35N5O4S/c1-18-11-25(28-14-19(2)30-37(35,36)23-8-9-23)24-15-29-32(26(24)12-18)22-7-3-6-21(13-22)27(34)31-10-4-5-20(16-31)17-33/h3,6-7,11-13,15,19-20,23,28,30,33H,4-5,8-10,14,16-17H2,1-2H3/t19-,20?/m0/s1
InChIKeyZIHYVPFFLXVPAO-XJDOXCRVSA-N
MW525.68 g/mol
LogP3.06
Rot. Bonds9

About N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide

N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide (PubChem CID 53318326) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide
PubChem CID53318326
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC NameN-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide
SMILESCc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCCC(CO)C4)c3)c2c1
InChIInChI=1S/C27H35N5O4S/c1-18-11-25(28-14-19(2)30-37(35,36)23-8-9-23)24-15-29-32(26(24)12-18)22-7-3-6-21(13-22)27(34)31-10-4-5-20(16-31)17-33/h3,6-7,11-13,15,19-20,23,28,30,33H,4-5,8-10,14,16-17H2,1-2H3/t19-,20?/m0/s1
InChIKeyZIHYVPFFLXVPAO-XJDOXCRVSA-N
XLogP3.06
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide?
The IUPAC name of N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide (CID 53318326) is N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide is Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCCC(CO)C4)c3)c2c1.
What is the InChIKey of N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide?
The InChIKey is ZIHYVPFFLXVPAO-XJDOXCRVSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-18-11-25(28-14-19(2)30-37(35,36)23-8-9-23)24-15-29-32(26(24)12-18)22-7-3-6-21(13-22)27(34)31-10-4-5-20(16-31)17-33/h3,6-7,11-13,15,19-20,23,28,30,33H,4-5,8-10,14,16-17H2,1-2H3/t19-,20?/m0/s1.
What are the key properties of N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide?
N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide has a molecular weight of 525.68 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]cyclopropanesulfonamide is sourced from PubChem (CID 53318326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).