3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide

C25H24Cl3N5O4S — CID 59849925

IUPAC3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1Oc1cccc(CNC[C@@H](CO)Cc2cnc[nH]2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H24Cl3N5O4S/c26-18-8-24(33-38(35,36)21-4-5-22(27)23(28)9-21)25(31-12-18)37-20-3-1-2-16(7-20)10-29-11-17(14-34)6-19-13-30-15-32-19/h1-5,7-9,12-13,15,17,29,33-34H,6,10-11,14H2,(H,30,32)/t17-/m0/s1
InChIKeyOXQCPCVOEWKRCI-KRWDZBQOSA-N
MW596.92 g/mol
LogP5.30
Rot. Bonds12

About 3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide

3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide (PubChem CID 59849925) has the molecular formula C25H24Cl3N5O4S and a molecular weight of 596.92 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
PubChem CID59849925
Molecular FormulaC25H24Cl3N5O4S
Molecular Weight596.92 g/mol
Exact Mass595.06
IUPAC Name3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1Oc1cccc(CNC[C@@H](CO)Cc2cnc[nH]2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H24Cl3N5O4S/c26-18-8-24(33-38(35,36)21-4-5-22(27)23(28)9-21)25(31-12-18)37-20-3-1-2-16(7-20)10-29-11-17(14-34)6-19-13-30-15-32-19/h1-5,7-9,12-13,15,17,29,33-34H,6,10-11,14H2,(H,30,32)/t17-/m0/s1
InChIKeyOXQCPCVOEWKRCI-KRWDZBQOSA-N
XLogP5.30
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.92
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dichloro-N-[5-chloro-2-[3-(methoxymethyl)phenoxy]-3-pyridinyl]benzenesulfonamide
CID 71190450
3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849845
3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849818
methyl 2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-6-fluorobenzoate
CID 59849998
2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-N-(2-methoxyethyl)benzamide
CID 59850007
3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849957
3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87747839
2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 59849946
[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]methanol
CID 79869651
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide
CID 59849824
2-[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]acetic acid
CID 61398001
3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide
CID 59849958

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide (CID 59849925) is 3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(Cl)cnc1Oc1cccc(CNC[C@@H](CO)Cc2cnc[nH]2)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
The InChIKey is OXQCPCVOEWKRCI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24Cl3N5O4S/c26-18-8-24(33-38(35,36)21-4-5-22(27)23(28)9-21)25(31-12-18)37-20-3-1-2-16(7-20)10-29-11-17(14-34)6-19-13-30-15-32-19/h1-5,7-9,12-13,15,17,29,33-34H,6,10-11,14H2,(H,30,32)/t17-/m0/s1.
What are the key properties of 3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide has a molecular weight of 596.92 g/mol, XLogP of 5.30, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 59849925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).