2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide

C30H42ClN3O4S2 — CID 46189475

IUPAC2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)N(CCOCC(=O)N1CCC2(CC1)CCC(c1cccs1)(N(C)C)CC2)C1CC1
InChIInChI=1S/C30H42ClN3O4S2/c1-23-6-4-7-25(31)28(23)40(36,37)34(24-9-10-24)19-20-38-22-27(35)33-17-15-29(16-18-33)11-13-30(14-12-29,32(2)3)26-8-5-21-39-26/h4-8,21,24H,9-20,22H2,1-3H3
InChIKeyPMJYHOPCEVMCTB-UHFFFAOYSA-N
MW608.27 g/mol
LogP5.52
Rot. Bonds10

About 2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide

2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide (PubChem CID 46189475) has the molecular formula C30H42ClN3O4S2 and a molecular weight of 608.27 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide
PubChem CID46189475
Molecular FormulaC30H42ClN3O4S2
Molecular Weight608.27 g/mol
Exact Mass607.23
IUPAC Name2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)N(CCOCC(=O)N1CCC2(CC1)CCC(c1cccs1)(N(C)C)CC2)C1CC1
InChIInChI=1S/C30H42ClN3O4S2/c1-23-6-4-7-25(31)28(23)40(36,37)34(24-9-10-24)19-20-38-22-27(35)33-17-15-29(16-18-33)11-13-30(14-12-29,32(2)3)26-8-5-21-39-26/h4-8,21,24H,9-20,22H2,1-3H3
InChIKeyPMJYHOPCEVMCTB-UHFFFAOYSA-N
XLogP5.52
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.27
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide (CID 46189475) is 2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide is Cc1cccc(Cl)c1S(=O)(=O)N(CCOCC(=O)N1CCC2(CC1)CCC(c1cccs1)(N(C)C)CC2)C1CC1.
What is the InChIKey of 2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?
The InChIKey is PMJYHOPCEVMCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN3O4S2/c1-23-6-4-7-25(31)28(23)40(36,37)34(24-9-10-24)19-20-38-22-27(35)33-17-15-29(16-18-33)11-13-30(14-12-29,32(2)3)26-8-5-21-39-26/h4-8,21,24H,9-20,22H2,1-3H3.
What are the key properties of 2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?
2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide has a molecular weight of 608.27 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide is sourced from PubChem (CID 46189475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).