sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide

C27H28ClN6NaO4S — CID 172811648

IUPACsodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide
SMILESCCc1nc2cc(C([NH-])=O)c(Cl)cc2n1-c1ccc(CCN(C)C(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1.[Na+]
InChIInChI=1S/C27H29ClN6O4S.Na/c1-3-25-31-23-14-21(26(30)35)22(28)15-24(23)34(25)19-8-4-17(5-9-19)12-13-33(2)27(36)32-39(37,38)20-10-6-18(16-29)7-11-20;/h4-11,14-15H,3,12-13,16,29H2,1-2H3,(H3,30,32,35,36);/q;+1/p-1
InChIKeySGGRVKNOWCRYKL-UHFFFAOYSA-M
MW591.07 g/mol
LogP1.47
Rot. Bonds9

About sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide

sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide (PubChem CID 172811648) has the molecular formula C27H28ClN6NaO4S and a molecular weight of 591.07 g/mol. Its IUPAC name is sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide.

Molecular Properties

Compound Namesodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide
PubChem CID172811648
Molecular FormulaC27H28ClN6NaO4S
Molecular Weight591.07 g/mol
Exact Mass590.15
IUPAC Namesodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide
SMILESCCc1nc2cc(C([NH-])=O)c(Cl)cc2n1-c1ccc(CCN(C)C(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1.[Na+]
InChIInChI=1S/C27H29ClN6O4S.Na/c1-3-25-31-23-14-21(26(30)35)22(28)15-24(23)34(25)19-8-4-17(5-9-19)12-13-33(2)27(36)32-39(37,38)20-10-6-18(16-29)7-11-20;/h4-11,14-15H,3,12-13,16,29H2,1-2H3,(H3,30,32,35,36);/q;+1/p-1
InChIKeySGGRVKNOWCRYKL-UHFFFAOYSA-M
XLogP1.47
TPSA151.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.07
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide?
The IUPAC name of sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide (CID 172811648) is sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide.
What is the SMILES notation for sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide?
The canonical SMILES for sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide is CCc1nc2cc(C([NH-])=O)c(Cl)cc2n1-c1ccc(CCN(C)C(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1.[Na+].
What is the InChIKey of sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide?
The InChIKey is SGGRVKNOWCRYKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29ClN6O4S.Na/c1-3-25-31-23-14-21(26(30)35)22(28)15-24(23)34(25)19-8-4-17(5-9-19)12-13-33(2)27(36)32-39(37,38)20-10-6-18(16-29)7-11-20;/h4-11,14-15H,3,12-13,16,29H2,1-2H3,(H3,30,32,35,36);/q;+1/p-1.
What are the key properties of sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide?
sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide has a molecular weight of 591.07 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide is sourced from PubChem (CID 172811648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).